N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C17H18BrF3N4OS — CID 154275928

IUPACN-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3nc(Br)cs3)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H18BrF3N4OS/c1-24-4-6-25(7-5-24)9-12-3-2-11(8-13(12)17(19,20)21)15(26)23-16-22-14(18)10-27-16/h2-3,8,10H,4-7,9H2,1H3,(H,22,23,26)
InChIKeySJDVABPATDHWDO-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.92
Rot. Bonds4

About N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 154275928) has the molecular formula C17H18BrF3N4OS and a molecular weight of 463.32 g/mol. Its IUPAC name is N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID154275928
Molecular FormulaC17H18BrF3N4OS
Molecular Weight463.32 g/mol
Exact Mass462.03
IUPAC NameN-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3nc(Br)cs3)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H18BrF3N4OS/c1-24-4-6-25(7-5-24)9-12-3-2-11(8-13(12)17(19,20)21)15(26)23-16-22-14(18)10-27-16/h2-3,8,10H,4-7,9H2,1H3,(H,22,23,26)
InChIKeySJDVABPATDHWDO-UHFFFAOYSA-N
XLogP3.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 90305997
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123800711
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 72704853
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
CID 144752802
2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 150774827
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 135125889

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 154275928) is N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3nc(Br)cs3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SJDVABPATDHWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4OS/c1-24-4-6-25(7-5-24)9-12-3-2-11(8-13(12)17(19,20)21)15(26)23-16-22-14(18)10-27-16/h2-3,8,10H,4-7,9H2,1H3,(H,22,23,26).
What are the key properties of N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 463.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154275928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).